8-(1,3-benzothiazol-2-yl)-1-(1H-imidazol-4-ylmethyl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 496600
• Molecular Formular: C19H23N5S
• Molecular Mass: 353.48442
• Monoisotopic Mass: 353.16741676
• SMILES: c1(nc2c(s1)cccc2)N1CCC2(N(Cc3nc[nH]c3)CCC2)CC1
• Canonical SMILES: c1[nH]cc(n1)CN1CCCC21CCN(CC2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H23N5S/c1-2-5-17-16(4-1)22-18(25-17)23-10-7-19(8-11-23)6-3-9-24(19)13-15-12-20-14-21-15/h1-2,4-5,12,14H,3,6-11,13H2,(H,20,21)
• InChIKey: LFIUHXLWSPAKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzothiazol-2-yl)-1-(1H-imidazol-4-ylmethyl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 8-(1,3-benzothiazol-2-yl)-1-(1H-imidazol-4-ylmethyl)-1,8-diazaspiro[4.5]decane
• Synonyms: 8-(1,3-benzothiazol-2-yl)-1-(1H-imidazol-4-ylmethyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68390244
• LogD (pH = 7.4): 2.2946956
• Log P: 2.9496129
• Molar Refractivity: 100.9575 cm^3
• Polarizability: 39.80221 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -2.52
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3